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nomad-lab
parser-gpaw
Commits
a3c657e0
Commit
a3c657e0
authored
May 20, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
quick fix for eigenvalues
eigenvalues_kpoints looks strange, is it correct?
parent
05116df7
Changes
1
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Inline
Side-by-side
parser/parser-gpaw/parser.py
View file @
a3c657e0
...
...
@@ -77,13 +77,11 @@ def parse(filename):
p
.
addValue
(
'smearing_kind'
,
'fermi'
)
p
.
addRealValue
(
'smearing_width'
,
c
(
r
.
FermiWidth
,
'hartree'
))
with
o
(
p
,
'section_eigenvalues_group'
):
for
eps_kn
,
occ_kn
in
zip
(
r
.
Eigenvalues
,
r
.
OccupationNumbers
):
with
o
(
p
,
'section_eigenvalues'
):
p
.
addArrayValues
(
'eigenvalues_values'
,
c
(
eps_kn
,
'hartree'
))
p
.
addArrayValues
(
'eigenvalues_occupation'
,
occ_kn
)
p
.
addArrayValues
(
'eigenvalues_kpoints'
,
r
.
IBZKPoints
)
with
o
(
p
,
'section_eigenvalues'
):
p
.
addArrayValues
(
'eigenvalues_values'
,
c
(
r
.
Eigenvalues
,
'hartree'
))
p
.
addArrayValues
(
'eigenvalues_occupation'
,
r
.
OccupationNumbers
)
p
.
addArrayValues
(
'eigenvalues_kpoints'
,
r
.
IBZKPoints
)
p
.
finishedParsingSession
(
"ParseSuccess"
,
None
)
if
__name__
==
'__main__'
:
...
...
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